4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 197837
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-14(2)22(25-24(28)29-13-17-8-6-5-7-9-17)23(27)31-19-11-15(3)10-18-21(19)16(4)12-20(26)30-18/h5-12,14,22H,13H2,1-4H3,(H,25,28)/t22-/m0/s1
• InChIKey: TXHAACVOEPUQDG-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

Database IDs

• PubChem SID: 164253747
• PubChem CID: 1751999

CALCULATED PROPERTIES

• Acid pKa: 13.040224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.898177
• LogD (pH = 7.4): 4.898176
• Log P: 4.898177
• Molar Refractivity: 114.5334 cm^3
• Polarizability: 44.447643 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds